Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3173 |
3009 |
39.30 |
|
|
|
2 |
A' |
1194 |
1133 |
83.54 |
|
|
|
3 |
A' |
1052 |
998 |
12.57 |
|
|
|
4 |
A' |
539 |
511 |
4.41 |
|
|
|
5 |
A" |
1391 |
1319 |
88.46 |
|
|
|
6 |
A" |
1218 |
1155 |
183.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4283.3 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 4062.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.